Search found 40 matches

by hameed1987
Thu Sep 17, 2020 5:40 pm
Forum: Input file
Topic: Optics run
Replies: 0
Views: 1036

Optics run

Sirs In the second run of optic I have this error. The first Run completes, then I copy the input variables of toptic_2.in into the toptc_1, but it gives below error --- !ERROR src_file: m_optic_tools.F90 src_line: 977 mpi_rank: 0 message: | Aborting now Please help me if any one of you have an idea...
by hameed1987
Sun Sep 13, 2020 4:30 pm
Forum: Platform specific questions
Topic: Fortran runtime error
Replies: 1
Views: 660

Fortran runtime error

Dear All,

I have this problem when I try to run (Fortran runtime error. I attached an image of the error with this post. Could any one of you please help me

Regards
by hameed1987
Sun Sep 13, 2020 1:07 pm
Forum: GW
Topic: Optics Calculations
Replies: 4
Views: 1203

Re: Optics Calculations

Dear Eric

I use occopt == 1 and/or 2, but igves the same error

Regards
by hameed1987
Sun Aug 30, 2020 1:21 pm
Forum: GW
Topic: Optics Calculations
Replies: 4
Views: 1203

Re: Optics Calculations

Dear Eric
When there was no occopt in the input file, it gave me this error. I used occopt in the file and agian it gives me the same error

It means with or without occopt, it gives the error.

Thanks
Hameed
by hameed1987
Sat Aug 15, 2020 7:42 pm
Forum: GW
Topic: Optics Calculations
Replies: 4
Views: 1203

Optics Calculations

Sirs Please help me if any one of you have an idea about below error which I have in the calculations of optical properties --- !ERROR src_file: occeig.F90 src_line: 117 mpi_rank: 9 message: | In a non-metallic case (occopt<3), for a RF calculation, if the eigenvalues are degenerate, the occupation ...
by hameed1987
Sun Jun 28, 2020 11:10 am
Forum: Input file
Topic: Erro
Replies: 0
Views: 1157

Erro

Dear All

Sometimes I see below error in the runs of GW and optical properties. If any one of you have an idea or know the reason of this error please inform me

--- !ERROR
src_file: m_optic_tools.F90
src_line: 977
mpi_rank: 0
message: |
Aborting now
...

WR
Hameed
by hameed1987
Sat May 30, 2020 7:15 am
Forum: Input file
Topic: optical properties
Replies: 0
Views: 1093

optical properties

Sirs in (Computing the momentum matrix elements) of optical properties I have below error and the input file is attached with this post --- !BUG src_file: sphereboundary.F90 src_line: 252 mpi_rank: 28 message: | About to overwrite gbound array (FFT mesh too small) iloop, igb, mgb = 2 155 154 istwfk,...
by hameed1987
Sun Apr 19, 2020 10:18 am
Forum: GW
Topic: GW
Replies: 1
Views: 332

GW

Dear All, I have below errors in GW run, I see this error for the first time. I tried hardly to solve it but I was unable. Please help me if you one of you have an idea --- !ERROR src_file: kgindex.F90 src_line: 110 mpi_rank: 29 message: | The G-vector with ig: 4376 falls outside the FFT box. ... or...
by hameed1987
Sun Apr 19, 2020 10:14 am
Forum: Input file
Topic: DOS
Replies: 2
Views: 408

Re: DOS

Dear Eric

Thank you
by hameed1987
Thu Apr 09, 2020 8:43 am
Forum: Input file
Topic: DOS
Replies: 2
Views: 408

DOS

Dear All, To calculate DOS (tspin_3) input file in the Abinit tutorials, there is a variable called spinat which relates to spin, I have read its description, for 2 atoms it is clear (spin up and spin down), but in my case it is five atoms per unit cell and it is Perovskite solar cell, this is not e...
by hameed1987
Mon Apr 06, 2020 1:28 pm
Forum: Input file
Topic: DOS of Alp using the tetrahedron method
Replies: 9
Views: 886

Re: DOS of Alp using the tetrahedron method

Dear Nick, My problem is the same I do not know how to get Radii of the ATomic SPHere(s) in order to compute DOS. As I know, in a different run we have to calculate ratsph then using them in the run of DOS. Is this correct please inform me the correct one I use norm-conserving pseudopotentials Regards
by hameed1987
Mon Mar 23, 2020 6:57 pm
Forum: GW
Topic: G1-G2 pairs outside the G-sphere in screening calculation [SOLVED]
Replies: 4
Views: 2138

Re: G1-G2 pairs outside the G-sphere in screening calculation [SOLVED]

Dear wxiaom86
My problem is similar to yours. Please tell me how did you solve it ? please see below my error

--- !ERROR
src_file: kgindex.F90
src_line: 110
mpi_rank: 2
message: |
The G-vector with ig: 4436 falls outside the FFT box.
by hameed1987
Sun Mar 22, 2020 3:01 pm
Forum: GW
Topic: GW First Run
Replies: 0
Views: 492

GW First Run

Dear All, in the first run of GW Calculation for a ternary perovskite solar cells (General example of an almost converged GW calculation), I have belo error and my input file is attached --- !ERROR src_file: kgindex.F90 src_line: 110 mpi_rank: 2 message: | The G-vector with ig: 4436 falls outside th...
by hameed1987
Sun Mar 15, 2020 1:14 pm
Forum: GW
Topic: tolwfr and tolvrs
Replies: 1
Views: 418

tolwfr and tolvrs

Dear All, WG, In the input file of GW, Calculation of the GW corrections for the band gap at Γ, tolwfr and tolvrs both are used. However in inpuvariables, The use of this variable (tolwfr) forbids the use of tolvrs and some others variables. Also, The use of this variable (tolvrs) forbids the use of...
by hameed1987
Tue Mar 10, 2020 11:51 am
Forum: Input file
Topic: Input file for optimization
Replies: 4
Views: 713

Re: Input file for optimization

Dear Eric, I am sorry the previous input file and error was for GW calculation, For optimization under some pressure, I attached my input file and my errors are I have no strprecon in my input file at all, Current rprimd gives negative (R1xR2).R3 . Rprimd = -4.720971E+00 -4.720971E+00 7.649742E+00 7...
by hameed1987
Tue Mar 10, 2020 10:21 am
Forum: Input file
Topic: Input file for optimization
Replies: 4
Views: 713

Re: Input file for optimization

Dear Eric,

I attached my input file and also it gives this error as well

-- !ERROR
src_file: setup_sigma.F90
src_line: 675
mpi_rank: 16
message: |
k-point: [ 5.0000E-01, 5.0000E-01, 5.0000E-01] not in the kbz set
by hameed1987
Sat Feb 29, 2020 6:42 am
Forum: Input file
Topic: Input file for optimization
Replies: 4
Views: 713

Input file for optimization

Dear All, I tried to make optimization for many pressure for a ternary perovskie, it runs for almost 5 hrs and gives me below error --- !BUG src_file: matr3inv.F90 src_line: 84 mpi_rank: 10 message: | Attempting to invert real(8) 3x3 array NaN NaN NaN NaN NaN NaN NaN NaN NaN ==> determinant= NaN is ...
by hameed1987
Tue Feb 04, 2020 9:54 pm
Forum: Input file
Topic: WARNING and COMMENT
Replies: 1
Views: 310

WARNING and COMMENT

Dear All,

Please tell me is it problem if there is a large number of WARNING and COMMENT to log file?

Thanks and Best Regards
by hameed1987
Thu Jan 30, 2020 7:53 pm
Forum: Input file
Topic: input variable for Spin
Replies: 1
Views: 402

input variable for Spin

Dear All,

I need to know what are input variables related to Spin. I searched it but I did not know which is related to Spin?

Thanks
by hameed1987
Tue Jan 28, 2020 7:15 am
Forum: Input file
Topic: Input file for optimization
Replies: 1
Views: 457

Input file for optimization

Dear All, I would like to make optimization for a perovskite structure by changing pressure from 1 to -1 Gpas, Please one of you tell me how to increase pressure in abinit input file for this optimization? I mean how to write or mention this in input file, in order to make optimization for every pre...
by hameed1987
Mon Jan 27, 2020 6:36 pm
Forum: Input file
Topic: Input file to compute band structures of ternary compound
Replies: 2
Views: 429

Re: Input file to compute band structures of ternary compound

Thanks a lot for the help. I also would like to know LDA and GGA by pseudopotentials, but I do not know how to find it
by hameed1987
Sat Jan 25, 2020 7:31 am
Forum: Input file
Topic: Input file to compute band structures of ternary compound
Replies: 2
Views: 429

Input file to compute band structures of ternary compound

Dear All,

Could any one of you please help me how to provide an input file to calculate band structures of ternary compound perovskite solar cells. I have read the tutorial about band structures, but that is not ternary compounds

Thanks
by hameed1987
Fri Jan 24, 2020 7:06 am
Forum: Platform specific questions
Topic: Command & Terminal [SOLVED]
Replies: 2
Views: 727

Re: Command & Terminal [SOLVED]

Thank you so much
by hameed1987
Sat Jan 11, 2020 6:30 pm
Forum: Platform specific questions
Topic: Command & Terminal [SOLVED]
Replies: 2
Views: 727

Command & Terminal [SOLVED]

Sirs

I try to run a test, and enter this command (mpirun - np 45 abinit < tbase3_x.files > log 2> err
), but it does not run. It gives me an empty err & Log file.

Could you please send me the correct command to run properly

Thanks
Hameed
by hameed1987
Sun Nov 03, 2019 9:55 am
Forum: Input file
Topic: INput file for perovskite solar cells
Replies: 3
Views: 526

Re: INput file for perovskite solar cells

Dear Nick,

Thank you for the help. Please tell me if there another way to learn more and especially about output file, for example, data for graphs or tables

Hameed